MMsINC Database Search


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MMsINC code: MMs03289182

Type: Ionized
Formula: C₆H₁₂NO₅S₂-

SMILES:

S(CC([NH3+])C(=O)[O-])CCCS(=O)(=O)[O-]

InChI:

InChI=1/C6H13NO5S2/c7-5(6(8)9)4-13-2-1-3-14(10,11)12/h5H,1-4,7H2,(H,8,9)(H,10,11,12)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3929 kcal/mol

Physical Properties
Molecular Weight: 242.296 g/mol	logS: -0.79952	SlogP: -2.9847	Reactive groups: 0

Topological Properties
Globularity: 0.0503641	Sterimol/B1: 2.78682	Sterimol/B2: 3.05625	Sterimol/B3: 3.17745
Sterimol/B4: 4.20718	Sterimol/L: 14.4489

Surface and Volume Properties
Accessible surface: 424.78	Positive charged surface: 219.303	Negative charged surface: 205.477	Volume: 189
Hydrophobic surface: 144.067	Hydrophilic surface: 280.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03289181
PUBCHEM-ZINC05501912